N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 392782
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1(c2cc(C(=O)NC(c3c(cc(cc3)C)C)c3cnccc3)ccc2)cnnc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C23H21N5O/c1-16-8-9-21(17(2)11-16)22(19-6-4-10-24-13-19)27-23(29)18-5-3-7-20(12-18)28-14-25-26-15-28/h3-15,22H,1-2H3,(H,27,29)
• InChIKey: CDIIODCGAGQHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(2,4-dimethylphenyl)(3-pyridinyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.212898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1039228
• LogD (pH = 7.4): 3.1672723
• Log P: 3.1681588
• 摩尔折射率: 125.0186 cm^3
• 极化性: 43.025944 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5